CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07849_p0 (7341)

Formula C₁₂H₂₅NO₂S

MW 247.4

InChIKey NYQGIUKEPYHDNY-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 3.5824

PSA 88.62

MR 71.8682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.20974

PM7_Total_Energy_ev -2766.39469

PM7_Electronic_Energy_ev -17653.50651

PM7_Dipole_Debye 3.13535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 316.65

PM7_COSMO_Volue_cubic_ang 338.26

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.3428875029144325

OPENEYE_Name (2~{R})-2-amino-3-nonylsulfanyl-propanoic acid

SMILES C(=O)(C(CSCCCCCCCCC)N)O

Canonical_SMILES CCCCCCCCCSC[C@@H](C(=O)O)N

InChI 1/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,15,16/E:(14,15)/F:2,3,4,5,6,7,8,9,10,11,12,1,13,15,14,16/rA:41cCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;;s1s11;s12;d1;s1;s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;/rC:;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;8.7763,-6.799,0;9.2763,-5.933,0;9.4593,-6.616,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB07849_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p0.sdf

Formula	C₁₂H₂₅NO₂S
MW	247.4
InChIKey	NYQGIUKEPYHDNY-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	3.5824
PSA	88.62
MR	71.8682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.20974
PM7_Total_Energy_ev	-2766.39469
PM7_Electronic_Energy_ev	-17653.50651
PM7_Dipole_Debye	3.13535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	316.65
PM7_COSMO_Volue_cubic_ang	338.26
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.3428875029144325
OPENEYE_Name	(2~{R})-2-amino-3-nonylsulfanyl-propanoic acid
SMILES	C(=O)(C(CSCCCCCCCCC)N)O
Canonical_SMILES	CCCCCCCCCSC[C@@H](C(=O)O)N
InChI	1/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,15,16/E:(14,15)/F:2,3,4,5,6,7,8,9,10,11,12,1,13,15,14,16/rA:41cCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;;s1s11;s12;d1;s1;s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s15;/rC:;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;8.7763,-6.799,0;9.2763,-5.933,0;9.4593,-6.616,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.1782,-5.299,0;6.6782,-4.433,0;5.3122,-4.799,0;5.8122,-3.933,0;4.4462,-4.299,0;4.9462,-3.433,0;3.5801,-3.799,0;4.0801,-2.933,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB07849_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07849_p0.sdf